Natural Product: ENC001578

NPs Basic Information

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Name
Ethyl p-methoxycinnamate
Molecular Formula C12H14O3
IUPAC Name*
ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILES
CCOC(=O)/C=C/C1=CC=C(C=C1)OC
InChI
InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+
InChIKey
DHNGCHLFKUPGPX-RMKNXTFCSA-N
Synonyms
24393-56-4; Ethyl 4-Methoxycinnamate; Ethyl p-methoxycinnamate; 4-Methoxycinnamic Acid Ethyl Ester; 1929-30-2; (E)-Ethyl 3-(4-methoxyphenyl)acrylate; Ethyl 3-(4-methoxyphenyl)acrylate; Ethyl methoxycinnamate; Ethyl trans-p-methoxycinnamate; Solaboost SPF; ethyl trans-4-methoxycinnamate; Uvsob B; Ethyl (E)-4-methoxycinnamate; 4-Methoxy Ethyl Cinnamate; ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate; ethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate; Ethyl (E)-p-methoxycinnamate; Ethyl 3-(4-methoxyphenyl)-2-propenoate; Ethyl (E)-3-(4-methoxyphenyl)-2-propenoate; Methyl-p-coumaric acid, ethyl ester; 3-(4-Methoxyphenyl)-2-propenoic acid, ethyl ester; 2-Propenoic acid, 3-(4-methoxyphenyl)-, ethyl ester; SD418S06XD; Ethyl (E)-3-(p-methoxyphenyl)-2-propenoate; 3-(Methoxyphenyl)-2-propenoic acid, ethyl ester; NSC636698; (2E)-3-(4-Methoxyphenyl)-2-propenoic acid ethyl ester; 2-Propenoic acid, 3-(4-methoxyphenyl)-, ethyl ester, (E)-; 2-Propenoic acid, 3-(4-methoxyphenyl)-, ethyl ester, (2E)-; ethyl (E)-3-(4-methoxyphenyl)acrylate; ETHYLP-METHOXYCINNAMATE; UNII-SD418S06XD; MFCD00026906; p-Methoxycinnamic acid ethyl ester; EINECS 217-679-6; EPMC; Ethyl4-methoxycinnamate; AI3-05527; ethyl para-methoxycinnamate; p-Methoxyl methyl cinnamate; SCHEMBL15190; (e)-ethyl-p-methoxycinnamate; CHEMBL95956; SCHEMBL1056347; Ethyl 4-methoxy-trans-cinnamate; Ethyl3-(4-methoxyphenyl)acrylate; DTXSID401308962; HMS3886P22; ZINC899863; ACT02259; BDBM50486903; ETHYL METHOXYCINNAMATE [INCI]; NSC 26462; NSC 44831; s9350; AKOS005070817; CCG-266623; NSC-636698; (E)-4-Methoxycinnamic acid ethyl ester; 4-Methoxybenzeneacrylic acid ethyl ester; trans-4-Methoxycinnamic acid ethyl ester; AC-29413; 3-(4-Methoxyphenyl)acrylic Acid Ethyl Ester; M1204; 3-(4-methoxy-phenyl)-acrylic acid ethyl ester; Ethyl (2E)-3-(4-methoxyphenyl)-2-propenoate; EN300-1453807; 6Z-0282; 880M645; A877939; A880299; Ethyl trans-4-methoxycinnamate, analytical standard; J-502027; Q-100958; Q27289147; Z53833826; (E)-3-(4-Methoxyphenyl)-2-propenoic acid ethyl ester
CAS 24393-56-4
PubChem CID 5281783
ChEMBL ID CHEMBL95956
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Cinnamic acids and deriva
        • Subclass: Cinnamic acid esters
          • Direct Parent: Cinnamic acid esters

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 206.24 ALogp: 3.0
HBD: 0 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 35.5 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.561

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.447 MDCK Permeability: 0.00002020
Pgp-inhibitor: 0.107 Pgp-substrate: 0.07
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.968

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.935 Plasma Protein Binding (PPB): 89.54%
Volume Distribution (VD): 0.822 Fu: 7.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.983 CYP1A2-substrate: 0.781
CYP2C19-inhibitor: 0.887 CYP2C19-substrate: 0.421
CYP2C9-inhibitor: 0.635 CYP2C9-substrate: 0.947
CYP2D6-inhibitor: 0.592 CYP2D6-substrate: 0.858
CYP3A4-inhibitor: 0.633 CYP3A4-substrate: 0.428

ADMET: Excretion

Clearance (CL): 10.026 Half-life (T1/2): 0.445

ADMET: Toxicity

hERG Blockers: 0.081 Human Hepatotoxicity (H-HT): 0.047
Drug-inuced Liver Injury (DILI): 0.639 AMES Toxicity: 0.201
Rat Oral Acute Toxicity: 0.018 Maximum Recommended Daily Dose: 0.02
Skin Sensitization: 0.945 Carcinogencity: 0.663
Eye Corrosion: 0.641 Eye Irritation: 0.988
Respiratory Toxicity: 0.086
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.